[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone

C21H22ClNO4 — CID 25380855

IUPAC[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)[C@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1
InChIInChI=1S/C21H22ClNO4/c1-25-18-7-3-2-6-16(18)21(24)14-5-4-8-23(11-14)12-15-9-19-20(10-17(15)22)27-13-26-19/h2-3,6-7,9-10,14H,4-5,8,11-13H2,1H3/t14-/m0/s1
InChIKeyXFDPWIREBZZGTI-AWEZNQCLSA-N
MW387.86 g/mol
LogP4.17
Rot. Bonds5

About [(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone

[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone (PubChem CID 25380855) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is [(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone
PubChem CID25380855
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)[C@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1
InChIInChI=1S/C21H22ClNO4/c1-25-18-7-3-2-6-16(18)21(24)14-5-4-8-23(11-14)12-15-9-19-20(10-17(15)22)27-13-26-19/h2-3,6-7,9-10,14H,4-5,8,11-13H2,1H3/t14-/m0/s1
InChIKeyXFDPWIREBZZGTI-AWEZNQCLSA-N
XLogP4.17
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone with MolForge

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Related Compounds

(3R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxybenzoyl)piperidine-1-carboxamide
CID 42567311
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 26325134
(4-chlorophenyl)-[(3R)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42361324
[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 45170841
2-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]benzonitrile
CID 95550185
1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845803
(2-methoxyphenyl)-[1-(quinolin-6-ylmethyl)piperidin-3-yl]methanone
CID 45183381
(3-chlorophenyl)-[1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 23723447
[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-chloro-2-methylphenyl)methanone
CID 45169417
(4-chloro-2-methylphenyl)-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42344821
1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
CID 91779862
1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 95711262

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone (CID 25380855) is [(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)[C@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1.
What is the InChIKey of [(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone?
The InChIKey is XFDPWIREBZZGTI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-25-18-7-3-2-6-16(18)21(24)14-5-4-8-23(11-14)12-15-9-19-20(10-17(15)22)27-13-26-19/h2-3,6-7,9-10,14H,4-5,8,11-13H2,1H3/t14-/m0/s1.
What are the key properties of [(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone?
[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone has a molecular weight of 387.86 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 25380855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).